1-[3-(2,2,2-trifluoroethoxymethoxy)phenyl]-1,4-diazepane

C14H19F3N2O2 — CID 106705834

IUPAC1-[3-(2,2,2-trifluoroethoxymethoxy)phenyl]-1,4-diazepane
SMILESFC(F)(F)COCOc1cccc(N2CCCNCC2)c1
InChIInChI=1S/C14H19F3N2O2/c15-14(16,17)10-20-11-21-13-4-1-3-12(9-13)19-7-2-5-18-6-8-19/h1,3-4,9,18H,2,5-8,10-11H2
InChIKeyBFZSGULIHDEYQM-UHFFFAOYSA-N
MW304.31 g/mol
LogP2.40
Rot. Bonds5

About 1-[3-(2,2,2-trifluoroethoxymethoxy)phenyl]-1,4-diazepane

1-[3-(2,2,2-trifluoroethoxymethoxy)phenyl]-1,4-diazepane (PubChem CID 106705834) has the molecular formula C14H19F3N2O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is 1-[3-(2,2,2-trifluoroethoxymethoxy)phenyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[3-(2,2,2-trifluoroethoxymethoxy)phenyl]-1,4-diazepane
PubChem CID106705834
Molecular FormulaC14H19F3N2O2
Molecular Weight304.31 g/mol
Exact Mass304.14
IUPAC Name1-[3-(2,2,2-trifluoroethoxymethoxy)phenyl]-1,4-diazepane
SMILESFC(F)(F)COCOc1cccc(N2CCCNCC2)c1
InChIInChI=1S/C14H19F3N2O2/c15-14(16,17)10-20-11-21-13-4-1-3-12(9-13)19-7-2-5-18-6-8-19/h1,3-4,9,18H,2,5-8,10-11H2
InChIKeyBFZSGULIHDEYQM-UHFFFAOYSA-N
XLogP2.40
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethoxyphenyl)piperazine
CID 14519634
1-[4-(3,3,3-trifluoropropoxy)phenyl]-1,4-diazepane
CID 64565536
1-[3-(trifluoromethoxy)phenyl]piperazine;hydrochloride
CID 121226455
1-(3-prop-2-enoxyphenyl)piperazine
CID 23116631
1-[4-(methoxymethoxy)phenyl]-1,4-diazepane
CID 65364808
3-(1,4-diazepan-1-yl)aniline
CID 22478590
3-(2,2,2-trifluoroethoxymethoxy)phenol
CID 106705299
1-(3-pentan-2-yloxyphenyl)-1,4-diazepane
CID 107885904
1-[4-(2-fluoroethoxy)phenyl]-1,4-diazepane
CID 80693994
bis(1-(3-methoxyphenyl)piperazine);dihydrochloride
CID 70182951
formaldehyde;1-[3-(trifluoromethyl)phenyl]piperazine
CID 159253416
1-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]piperazine;ethane
CID 143061676

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2,2-trifluoroethoxymethoxy)phenyl]-1,4-diazepane?
The IUPAC name of 1-[3-(2,2,2-trifluoroethoxymethoxy)phenyl]-1,4-diazepane (CID 106705834) is 1-[3-(2,2,2-trifluoroethoxymethoxy)phenyl]-1,4-diazepane.
What is the SMILES notation for 1-[3-(2,2,2-trifluoroethoxymethoxy)phenyl]-1,4-diazepane?
The canonical SMILES for 1-[3-(2,2,2-trifluoroethoxymethoxy)phenyl]-1,4-diazepane is FC(F)(F)COCOc1cccc(N2CCCNCC2)c1.
What is the InChIKey of 1-[3-(2,2,2-trifluoroethoxymethoxy)phenyl]-1,4-diazepane?
The InChIKey is BFZSGULIHDEYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O2/c15-14(16,17)10-20-11-21-13-4-1-3-12(9-13)19-7-2-5-18-6-8-19/h1,3-4,9,18H,2,5-8,10-11H2.
What are the key properties of 1-[3-(2,2,2-trifluoroethoxymethoxy)phenyl]-1,4-diazepane?
1-[3-(2,2,2-trifluoroethoxymethoxy)phenyl]-1,4-diazepane has a molecular weight of 304.31 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2,2-trifluoroethoxymethoxy)phenyl]-1,4-diazepane is sourced from PubChem (CID 106705834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).